Information card for entry 4030378

Structure parameters

• Formula: C41 H54.91 B4 O8
• Calculated formula: C41 H54.9098 B4 O8
• Title of publication: Iridium-Catalyzed Borylation of Pyrene: Irreversibility and the Influence of Ligand on Selectivity.
• Authors of publication: Ji, Lei; Fucke, Katharina; Bose, Shubhankar Kumar; Marder, Todd B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 661
• a: 17.173 ± 0.002 Å
• b: 12.1653 ± 0.0013 Å
• c: 22.267 ± 0.002 Å
• α: 90°
• β: 110.548 ± 0.005°
• γ: 90°
• Cell volume: 4355.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2645
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.4176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1357
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No